Mercurial > repos > fmercuri > gmx_nvt_daimoners

comparison nvt.xml @ 3:6944c73fe6f9 draft default tip

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author fmercuri
date Mon, 28 Jun 2021 10:24:56 +0000
parents c549135d400b
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2:c549135d400b 3:6944c73fe6f9
16 16
17 ln -s '$gro_input' ./em.gro && 17 ln -s '$gro_input' ./em.gro &&
18 ln -s '$top_input' ./top_input.top && 18 ln -s '$top_input' ./top_input.top &&
19 ln -s '$itp_input' ./posres.itp && 19 ln -s '$itp_input' ./posres.itp &&
20 20
21 gmx grompp -f ./nvt.mdp -c ./em.gro -r ./em.gro -p ./top_input.top -o nvt.tpr &>> verbose.txt && 21 gmx grompp -f ./nvt.mdp -c ./em.gro -r ./em.gro -p ./top_input.top -o nvt.tpr -maxwarn 4 &>> verbose.txt &&
22 gmx mdrun -deffnm nvt &>> verbose.txt 22 gmx mdrun -deffnm nvt &>> verbose.txt
23 23
24 #if $str == 'pdb' or $str == 'both' 24 #if $str == 'pdb' or $str == 'both'
25 && gmx editconf -f nvt.gro -o nvt.pdb &>> verbose.txt 25 && gmx editconf -f nvt.gro -o nvt.pdb &>> verbose.txt
26 #end if 26 #end if